2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid

C18H13N3O7 — CID 4210151

IUPAC2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O7/c22-16(23)10-28-15-7-6-11(9-14(15)21(26)27)8-13-17(24)19-20(18(13)25)12-4-2-1-3-5-12/h1-9H,10H2,(H,19,24)(H,22,23)
InChIKeyXBPLURCWLRPCQH-UHFFFAOYSA-N
MW383.32 g/mol
LogP1.52
Rot. Bonds6

About 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid

2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid (PubChem CID 4210151) has the molecular formula C18H13N3O7 and a molecular weight of 383.32 g/mol. Its IUPAC name is 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
PubChem CID4210151
Molecular FormulaC18H13N3O7
Molecular Weight383.32 g/mol
Exact Mass383.08
IUPAC Name2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O7/c22-16(23)10-28-15-7-6-11(9-14(15)21(26)27)8-13-17(24)19-20(18(13)25)12-4-2-1-3-5-12/h1-9H,10H2,(H,19,24)(H,22,23)
InChIKeyXBPLURCWLRPCQH-UHFFFAOYSA-N
XLogP1.52
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6089655
4-[[4-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4540630
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
(4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405896
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-nitrophenolate
CID 2254483
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
(4Z)-1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1368227
1-(4-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 2850457
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenyl] acetate
CID 4038420
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid?
The IUPAC name of 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid (CID 4210151) is 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid is O=C(O)COc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid?
The InChIKey is XBPLURCWLRPCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O7/c22-16(23)10-28-15-7-6-11(9-14(15)21(26)27)8-13-17(24)19-20(18(13)25)12-4-2-1-3-5-12/h1-9H,10H2,(H,19,24)(H,22,23).
What are the key properties of 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid?
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid has a molecular weight of 383.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid is sourced from PubChem (CID 4210151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).